(1S,2R,5R)-2-[(S)-hydroxy(phenyl)methyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-one

C15H19NO2 — CID 11010221

IUPAC(1S,2R,5R)-2-[(S)-hydroxy(phenyl)methyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-one
SMILESCN1[C@@H]2CC[C@H]1[C@H]([C@H](O)c1ccccc1)C(=O)C2
InChIInChI=1S/C15H19NO2/c1-16-11-7-8-12(16)14(13(17)9-11)15(18)10-5-3-2-4-6-10/h2-6,11-12,14-15,18H,7-9H2,1H3/t11-,12+,14+,15-/m1/s1
InChIKeyUMMPSTHTHNNUDH-PAPYEOQZSA-N
MW245.32 g/mol
LogP1.77
Rot. Bonds2

About (1S,2R,5R)-2-[(S)-hydroxy(phenyl)methyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-one

(1S,2R,5R)-2-[(S)-hydroxy(phenyl)methyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-one (PubChem CID 11010221) has the molecular formula C15H19NO2 and a molecular weight of 245.32 g/mol. Its IUPAC name is (1S,2R,5R)-2-[(S)-hydroxy(phenyl)methyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-one.

Molecular Properties

Compound Name(1S,2R,5R)-2-[(S)-hydroxy(phenyl)methyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-one
PubChem CID11010221
Molecular FormulaC15H19NO2
Molecular Weight245.32 g/mol
Exact Mass245.14
IUPAC Name(1S,2R,5R)-2-[(S)-hydroxy(phenyl)methyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-one
SMILESCN1[C@@H]2CC[C@H]1[C@H]([C@H](O)c1ccccc1)C(=O)C2
InChIInChI=1S/C15H19NO2/c1-16-11-7-8-12(16)14(13(17)9-11)15(18)10-5-3-2-4-6-10/h2-6,11-12,14-15,18H,7-9H2,1H3/t11-,12+,14+,15-/m1/s1
InChIKeyUMMPSTHTHNNUDH-PAPYEOQZSA-N
XLogP1.77
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R)-2-[(S)-hydroxy(phenyl)methyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-one?
The IUPAC name of (1S,2R,5R)-2-[(S)-hydroxy(phenyl)methyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-one (CID 11010221) is (1S,2R,5R)-2-[(S)-hydroxy(phenyl)methyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-one.
What is the SMILES notation for (1S,2R,5R)-2-[(S)-hydroxy(phenyl)methyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-one?
The canonical SMILES for (1S,2R,5R)-2-[(S)-hydroxy(phenyl)methyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-one is CN1[C@@H]2CC[C@H]1[C@H]([C@H](O)c1ccccc1)C(=O)C2.
What is the InChIKey of (1S,2R,5R)-2-[(S)-hydroxy(phenyl)methyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-one?
The InChIKey is UMMPSTHTHNNUDH-PAPYEOQZSA-N. The full InChI is InChI=1S/C15H19NO2/c1-16-11-7-8-12(16)14(13(17)9-11)15(18)10-5-3-2-4-6-10/h2-6,11-12,14-15,18H,7-9H2,1H3/t11-,12+,14+,15-/m1/s1.
What are the key properties of (1S,2R,5R)-2-[(S)-hydroxy(phenyl)methyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-one?
(1S,2R,5R)-2-[(S)-hydroxy(phenyl)methyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-one has a molecular weight of 245.32 g/mol, XLogP of 1.77, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5R)-2-[(S)-hydroxy(phenyl)methyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-one is sourced from PubChem (CID 11010221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).